Complex_8_HS

Title:	Complex_8_HS_b3lyp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1219
Program:	ADF 2013
Author:	Vlahovic, Filip
Formula:	C 40 H 57 Fe 1 N 7 O 3
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

108
Complex_8_HS_b3lyp
Fe	0.256000	-0.167800	-0.790100
O	-0.511600	0.589700	0.750700
O	1.576500	-0.235100	2.225400
O	1.873000	-0.880000	0.092900
N	1.040700	-0.934800	-2.697100
N	1.395200	1.531600	-1.562600
N	0.480700	3.117500	-0.128700
N	-1.512900	0.190400	-2.125100
N	-2.943000	1.130800	-0.552700
N	-0.588500	-2.193200	-0.832700
N	-2.118700	-1.820200	0.867400
C	2.236400	-0.794900	1.336700
C	2.360800	-0.288600	-2.853000
C	2.261500	1.188600	-2.547800
C	3.053900	2.105400	-3.203900
C	2.968200	3.450200	-2.805300
C	2.121300	3.814400	-1.785300
C	1.325900	2.826300	-1.143600
C	0.473800	4.344300	0.658000
C	1.358700	4.312700	1.935700
C	2.835200	4.061500	1.575200
C	0.868500	3.206000	2.890700
C	1.214600	5.687600	2.617300
C	0.113700	-0.532600	-3.785100
C	-1.320600	-0.394800	-3.330100
C	-2.355500	-0.783800	-4.156600
C	-3.668700	-0.545000	-3.723000
C	-3.891200	0.086400	-2.520200
C	-2.782400	0.471900	-1.719300
C	-4.229500	1.444500	0.052100
C	-4.108700	2.479000	1.195800
C	-5.537500	2.790700	1.683300
C	-3.289200	1.906400	2.371500
C	-3.450400	3.769200	0.667700
C	1.137600	-2.401400	-2.525300
C	-0.072600	-2.965300	-1.814800
C	-0.556100	-4.223200	-2.110000
C	-1.618400	-4.714100	-1.332400
C	-2.148700	-3.946900	-0.320600
C	-1.623400	-2.649000	-0.077500
C	-3.024600	-2.172800	1.949200
C	-2.324600	-2.586500	3.274200
C	-1.477300	-3.856400	3.065900
C	-3.432400	-2.864300	4.308600
C	-1.420200	-1.441100	3.770600
H	0.124900	0.399800	1.484000
H	0.031500	2.312600	0.304000
H	-2.128100	1.169400	0.048400
H	-1.639100	-0.930100	0.968900
H	3.036100	-0.737400	-2.124500
H	2.773300	-0.453400	-3.850600
H	3.718800	1.788800	-3.995200
H	3.569900	4.202800	-3.299000
H	2.060800	4.843700	-1.467200
H	0.764200	5.185800	0.029500
H	-0.560300	4.531500	0.958400
H	2.964300	3.093900	1.080300
H	3.222000	4.840000	0.909900
H	3.448200	4.054700	2.482200
H	1.408200	3.262000	3.841200
H	-0.201600	3.309800	3.102200
H	1.045000	2.210300	2.477800
H	1.552100	6.493900	1.957800
H	1.815200	5.725100	3.530800
H	0.173100	5.886400	2.891000
H	0.431900	0.448500	-4.146400
H	0.188400	-1.227700	-4.624000
H	-2.150000	-1.263400	-5.103600
H	-4.507900	-0.859400	-4.330600
H	-4.896900	0.269800	-2.173400
H	-4.710000	0.532200	0.433000
H	-4.888300	1.859400	-0.715200
H	-5.509500	3.515200	2.502300
H	-6.035200	1.886900	2.049100
H	-6.147100	3.213100	0.878600
H	-2.261400	1.664700	2.089400
H	-3.754600	0.995000	2.760300
H	-3.244900	2.633100	3.188200
H	-2.444900	3.578400	0.285200
H	-4.038600	4.201800	-0.148300
H	-3.375200	4.513700	1.465900
H	2.007200	-2.597200	-1.896200
H	1.294600	-2.902600	-3.483300
H	-0.120400	-4.806600	-2.909100
H	-2.024400	-5.698700	-1.527900
H	-2.961600	-4.322000	0.282200
H	-3.701200	-2.964300	1.625400
H	-3.649100	-1.295900	2.142100
H	-0.691300	-3.692600	2.322400
H	-2.093700	-4.697000	2.731800
H	-0.992600	-4.144000	4.004400
H	-4.095400	-3.668100	3.972400
H	-2.994600	-3.165800	5.264600
H	-4.042400	-1.971900	4.484100
H	-0.578500	-1.265500	3.095700
H	-1.003900	-1.687600	4.752400
H	-1.982000	-0.505900	3.867100
C	3.558000	-1.436400	1.667200
C	4.058400	-1.352100	2.974300
C	4.298700	-2.118100	0.691700
C	5.280700	-1.937400	3.300000
H	3.480900	-0.824100	3.721900
C	5.521000	-2.705200	1.017100
H	3.913100	-2.187300	-0.316500
C	6.013700	-2.615900	2.321700
H	5.661500	-1.865800	4.311800
H	6.086700	-3.230900	0.257300
H	6.963800	-3.071400	2.574700

MOLECULAR INFO

Charge:	1
Multiplicity:	6
Spin polarization:	5

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	37.50000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Timing

Factor
Cpu	4865.63
System	201.39
Elapsed	5248.28

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-526.7047	eV
Kinetic Energy	738.6599	eV
Coulomb (Steric+OrbInt) Energy	-224.6506	eV
XC Energy	-731.9373	eV
Solvation	-1.6905	eV
Dispersion Energy	-4.7189	eV
Total Bonding Energy	-751.0421	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00002693610099
Orthogonalized Fragments:	0.00382443742270
SCF:	0.00080478962824

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	5.38062021
quad-xy	8.04850324
quad-xz	-14.04996299
quad-yy	-0.70710935
quad-yz	12.57614982
quad-zz	-4.67351085

S**2

	exact	expectation value
Total S2 (S squared)	8.75000	8.75782

Timing

Factor
Cpu	4204.51
System	253.19
Elapsed	4464.33

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

JOB | SCF Converged

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing

Input file